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Molecule
Di-Tert-Butyl Phosphite
CAS: 13086-84-5 · C8H19O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13086-84-5
- Molecular Formula
- C8H19O3P
- Molecular Mass
- 194.21 g/mol
Identifiers
CAS Registry Number
13086-84-5
SMILES
CC(C)(C)O[PH](=O)OC(C)(C)C
InChI Key
HLMXUWAUCZMWOG-UHFFFAOYSA-N
InChI
InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h12H,1-6H3
Names and Synonyms
- Di-Tert-Butyl Phosphite Common Name
- Phosphonic acid, bis(1,1-dimethylethyl) ester Synonym
- Phosphonic acid, di-tert-butyl ester Synonym
- tert-Butyl phosphonate ((C4H9O)2PH(O)) Synonym
- Di-tert-butyl phosphonate Synonym
- Di-tert-butyl phosphite Synonym
- tert-Butyl phosphite ((C4H9O)2P(OH)) Synonym
- 2-Methyl-2-[(2-methylpropan-2-yl)oxyphosphonoyloxy]propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.21 g/mol | CAS Common Chemistry |
| 194.21099999999998 g/mol | RDKit | |
| 194.211 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.975 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OC(C)(C)C)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h12H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLMXUWAUCZMWOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >235 °C (decomp) @ Solvent: Hexane | CAS Common Chemistry |
| Name | Di-tert-butyl phosphite | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.0063000000000013 | RDKit |
| 3.0063 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 50.67750000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.10718109799998 g/mol | RDKit |
| Boiling Point | 62-62.5 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.21 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19O3P.
